CID 3077700

Brn 4321980

Structural Information

Molecular Formula
C15H19NO3
SMILES
CCCCC(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)C)C
InChI
InChI=1S/C15H19NO3/c1-4-5-6-13(17)11-7-8-12-14(9-11)19-10(2)15(18)16(12)3/h7-10H,4-6H2,1-3H3
InChIKey
DCAQJJQCVXMRKY-UHFFFAOYSA-N
Compound name
2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1365 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.14378 159.8
[M+Na]+ 284.12572 168.0
[M-H]- 260.12922 163.6
[M+NH4]+ 279.17032 175.6
[M+K]+ 300.09966 166.1
[M+H-H2O]+ 244.13376 152.7
[M+HCOO]- 306.13470 177.1
[M+CH3COO]- 320.15035 200.3
[M+Na-2H]- 282.11117 163.0
[M]+ 261.13595 162.8
[M]- 261.13705 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.